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ENAMINE-ZINC03437260

 MMsINC code: MMs01441467
Type: Neutral
Formula: C22H26N2O6S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(OCC(=O)Nc1cc(ccc1OC)C)=O
InChI:   InChI=1/C22H26N2O6S/c1-16-6-11-20(29-2)19(14-16)23-21(25)15-30-22(26)17-7-9-18(10-8-17)31(27,28)24-12-4-3-5-13-24/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.524 g/mol  logS: -4.95505  SlogP: 2.97372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212564  Sterimol/B1: 2.12204  Sterimol/B2: 3.45765  Sterimol/B3: 4.47963
  Sterimol/B4: 8.94745  Sterimol/L: 21.5076 
 
 Surface and Volume Properties
  Accessible surface: 740.546  Positive charged surface: 498.012  Negative charged surface: 242.535  Volume: 406.375
  Hydrophobic surface: 603.401  Hydrophilic surface: 137.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.